摘要
系统研究了分子建模在波谱分析中的应用．采用多元线性回归算法（ＭＬＲ）估计和预测了６０余种烷烃的碳谱化学位移．烷烃中碳原子由十余种对应于所谓根亚树的相嵌频率描述子所决定．这些描述子等于由２～５个碳原子组成的更小结构骨架组成．说明了所用描述子作为很有用的工具可适当地描述烷烃中碳所处微观环境．
In this paper, molecular modelling (MM) with multiple linear regression (MLR) were employed for estimation and prediction of 13 C NMR chemical shifts in alkanes from one or two through nine carbon atoms. Carbon atoms in alkanes were determined by 16 descriptors which correpond to the so called embedding frequecies of rooted subtrees or subgraphs. These descriptors were equal to appearance numbers of smaller structural skeletons composed of one through six carbon atoms (C1～C6). It was demonstrated that the employed descriptors offered a quite useful formal technique for the proper and adequate description of environment of carbon atoms in alkanes. The results of MLR computation were compared with those of neural networks(NN) with modified backpropagation (MBP) calculations. Good results were obtained by using both techniques.
出处
《波谱学杂志》
CAS
CSCD
北大核心
1998年第4期383-388,共6页
Chinese Journal of Magnetic Resonance
基金
国家自然科学基金
国家教委基金
机械工业部跨世纪优秀学术带头人专项基金
关键词
多元回归
波谱分析
核磁共振
烷烃碳谱
Molecular modelling in Spectroscopy, Chemical shifts of 13 C NMR, Alkanes, Rooted subtrees and subgraphs, Modified backpropagation neural networks(MBPNN), Multiple linear regression (MLR)
